2-(2-amino-3-phenylpropanamido)-3-phenylpropanoic acid

• ChemBase ID: 102691
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)
• InChIKey: GKZIWHRNKRBEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-phenylpropanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: phe-phe
• Synonyms: L-Phenylalanyl-L-phenylalanine; PHE-PHE; H-Phe-Phe-OH

Database IDs

• CAS Number: 2577-40-4
• EC Number: 219-930-5
• MDL Number: MFCD00063154
• PubChem SID: 162090084
• PubChem CID: 65104

CALCULATED PROPERTIES

• Acid pKa: 3.7808945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.068577714
• LogD (pH = 7.4): -0.15029895
• Log P: -0.066657424
• Molar Refractivity: 87.0327 cm^3
• Polarizability: 34.214634 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02102639

Crystalline